(2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide

C21H26Cl2N2O6 — CID 90960988

About (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide

(2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide (PubChem CID 90960988) has the molecular formula C21H26Cl2N2O6 and a molecular weight of 473.35 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
• PubChem CID: 90960988
• Molecular Formula: C21H26Cl2N2O6
• Molecular Weight: 473.35 g/mol
• Exact Mass: 472.12
• IUPAC Name: (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C(=O)[C@@]1(CO)CO1
• InChI: InChI=1S/C21H26Cl2N2O6/c1-12(2)7-16(19(29)21(10-27)11-31-21)25-20(30)17(9-26)24-18(28)6-4-13-3-5-14(22)15(23)8-13/h3-6,8,12,16-17,26-27H,7,9-11H2,1-2H3,(H,24,28)(H,25,30)/t16-,17-,21+/m0/s1
• InChIKey: UMDXVOMQMYZFNJ-XGHQBKJUSA-N
• XLogP: 1.35
• TPSA: 128.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.35
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide?

The IUPAC name of (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide (CID 90960988) is (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C(=O)[C@@]1(CO)CO1.

What is the InChIKey of (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide?

The InChIKey is UMDXVOMQMYZFNJ-XGHQBKJUSA-N. The full InChI is InChI=1S/C21H26Cl2N2O6/c1-12(2)7-16(19(29)21(10-27)11-31-21)25-20(30)17(9-26)24-18(28)6-4-13-3-5-14(22)15(23)8-13/h3-6,8,12,16-17,26-27H,7,9-11H2,1-2H3,(H,24,28)(H,25,30)/t16-,17-,21+/m0/s1.

What are the key properties of (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide?

(2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide has a molecular weight of 473.35 g/mol, XLogP of 1.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 90960988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).